SMIRKS
[C:1]([N:2]([C:3]([C:4]1:[C:5]([H:77]):[N:6]:[C:7]2:[N:8]:[C:9](=[N:10][H:78]):[N:11]([H:79]):[C:12]([N:13]([H:80])[H:81]):[C:14]:2:[N:15]:1)([H:82])[H:83])[C:16]1:[C:17]([Cl:18]):[C:19]([H:84]):[C:20]([C:21](=[O:22])[N:23]([C:24]([C:25]([C:26]([C:27](=[O:28])[O:29][H:85])([H:86])[H:87])([H:88])[H:89])([C:30](=[O:31])[O:32][H:90])[H:91])[H:92]):[C:33]([H:93]):[C:34]:1[Cl:35])([H:94])([H:95])[H:96].[H][N:36]([C@@:37]([C:38]([C:39]([C:40](=[O:41])[O:42][H:97])([H:98])[H:99])([H:100])[H:101])([C:43](=[O:44])[O:45][H:102])[H:103])[H:104].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:69](=[O:70])([O:71][H:111])[O:72][H:112]>>[C:1]([N:2]([C:3]([C:4]1:[C:5]([H:77]):[N:6]:[C:7]2:[N:8]:[C:9](=[N:10][H:78]):[N:11]([H:79]):[C:12]([N:13]([H:80])[H:81]):[C:14]:2:[N:15]:1)([H:82])[H:83])[C:16]1:[C:17]([Cl:18]):[C:19]([H:84]):[C:20]([C:21](=[O:22])[N:23]([C:24]([C:25]([C:26]([C:27](=[O:28])[N:36]([C@@:37]([C:38]([C:39]([C:40](=[O:41])[O:42][H:97])([H:98])[H:99])([H:100])[H:101])([C:43](=[O:44])[O:45][H:102])[H:103])[H:104])([H:86])[H:87])([H:88])[H:89])([C:30](=[O:31])[O:32][H:90])[H:91])[H:92]):[C:33]([H:93]):[C:34]:1[Cl:35])([H:94])([H:95])[H:96].[O:29]([P:69](=[O:70])([O:71][H:111])[O:72][H:112])[H:85]
Derived Operators
EVODEX.1-F125 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M11 - Mass Difference
-427.02955
EVODEX.1-E765 - Reaction Operator E
[#6:46](-[#6@@:44])(=[#8:47])-[#8:48]-[H:119].[#7:49](-[#6@@:50])(-[H:135])-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:82](=[#8:83])(-[#8:84])-[#8:85])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:46](-[#6@@:44])(=[#8:47])-[#7:49](-[#6@@:50])-[H:135].[#8:48](-[#15:82](=[#8:83])(-[#8:84])-[#8:85])-[H:119]
EVODEX.1-C931 - Reaction Operator C
[#6:27]-[#8:29].[H]-[#7:36].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:69]>>[#6:27]-[#7:36].[#8:29]-[#15:69]
EVODEX.1-N1164 - Reaction Operator N
[#6:26]-[#6:27](=[#8:28])-[#8:29]-[H:85].[H]-[#7:36](-[#6@@:37])-[H:104].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:69](=[#8:70])(-[#8:71])-[#8:72]>>[#6:26]-[#6:27](=[#8:28])-[#7:36](-[#6@@:37])-[H:104].[#8:29](-[#15:69](=[#8:70])(-[#8:71])-[#8:72])-[H:85]
EVODEX.1-Em34 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Cm50 - Reaction Operator Cm
[#6:42]-[#8:44].[H]-[#7:47].[#8]-[#15:72]>>[#6:42]-[#7:47].[#8:44]-[#15:72]
EVODEX.1-Nm35 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7639
[C:1]([N:2]([C:3]([C:4]1:[C:5]([H:77]):[N:6]:[C:7]2:[N:8]:[C:9](=[N:10][H:78]):[N:11]([H:79]):[C:12]([N:13]([H:80])[H:81]):[C:14]:2:[N:15]:1)([H:82])[H:83])[C:16]1:[C:17]([Cl:18]):[C:19]([H:84]):[C:20]([C:21](=[O:22])[N:23]([C:24]([C:25]([C:26]([C:27](=[O:28])[O:29][H:85])([H:86])[H:87])([H:88])[H:89])([C:30](=[O:31])[O:32][H:90])[H:91])[H:92]):[C:33]([H:93]):[C:34]:1[Cl:35])([H:94])([H:95])[H:96].[H][N:36]([C@@:37]([C:38]([C:39]([C:40](=[O:41])[O:42][H:97])([H:98])[H:99])([H:100])[H:101])([C:43](=[O:44])[O:45][H:102])[H:103])[H:104].[N:46]([C:47]1:[N:48]:[C:49]([H:106]):[N:50]:[C:51]2:[C:52]:1:[N:53]:[C:54]([H:107]):[N:55]:2[C@:56]1([H:108])[O:57][C@@:58]([C:59]([O:60][P:61](=[O:62])([O:63][H:109])[O:64][P:65](=[O:66])([O:67][H:110])[O:68][P:69](=[O:70])([O:71][H:111])[O:72][H:112])([H:113])[H:114])([H:115])[C@:73]([O:74][H:116])([H:117])[C@:75]1([O:76][H:118])[H:119])([H:120])[H:121]>>[C:1]([N:2]([C:3]([C:4]1:[C:5]([H:77]):[N:6]:[C:7]2:[N:8]:[C:9](=[N:10][H:78]):[N:11]([H:79]):[C:12]([N:13]([H:80])[H:81]):[C:14]:2:[N:15]:1)([H:82])[H:83])[C:16]1:[C:17]([Cl:18]):[C:19]([H:84]):[C:20]([C:21](=[O:22])[N:23]([C:24]([C:25]([C:26]([C:27](=[O:28])[N:36]([C@@:37]([C:38]([C:39]([C:40](=[O:41])[O:42][H:97])([H:98])[H:99])([H:100])[H:101])([C:43](=[O:44])[O:45][H:102])[H:103])[H:104])([H:86])[H:87])([H:88])[H:89])([C:30](=[O:31])[O:32][H:90])[H:91])[H:92]):[C:33]([H:93]):[C:34]:1[Cl:35])([H:94])([H:95])[H:96].[H][O:68][P:65]([O:64][P:61]([O:60][C:59]([C@@:58]1([H:115])[O:57][C@:56]([N:55]2:[C:51]3:[N:50]:[C:49]([H:106]):[N:48]:[C:47]([N:46]([H:120])[H:121]):[C:52]:3:[N:53]:[C:54]:2[H:107])([H:108])[C@@:75]([O:76][H:118])([H:119])[C@@:73]1([O:74][H:116])[H:117])([H:113])[H:114])(=[O:62])[O:63][H:109])(=[O:66])[O:67][H:110].[O:29]([P:69](=[O:70])([O:71][H:111])[O:72][H:112])[H:85]